TY - DATA T1 - Compound Set Enrichment: A Novel Approach to Analysis of Primary HTS Data PY - 2010/12/27 AU - Thibault Varin AU - Hanspeter Gubler AU - Christian N. Parker AU - Ji-Hu Zhang AU - Pichai Raman AU - Peter Ertl AU - Ansgar Schuffenhauer UR - https://acs.figshare.com/articles/journal_contribution/Compound_Set_Enrichment_A_Novel_Approach_to_Analysis_of_Primary_HTS_Data/2702446 DO - 10.1021/ci100203e.s007 L4 - https://ndownloader.figshare.com/files/4378393 KW - chemical series KW - PubChem data sets KW - Primary HTS DataThe KW - method KW - scaffold tree compound classification N2 - The main goal of high-throughput screening (HTS) is to identify active chemical series rather than just individual active compounds. In light of this goal, a new method (called compound set enrichment) to identify active chemical series from primary screening data is proposed. The method employs the scaffold tree compound classification in conjunction with the Kolmogorov−Smirnov statistic to assess the overall activity of a compound scaffold. The application of this method to seven PubChem data sets (containing between 9389 and 263679 molecules) is presented, and the ability of this method to identify compound classes with only weakly active compounds (potentially latent hits) is demonstrated. The analysis presented here shows how methods based on an activity cutoff can distort activity information, leading to the incorrect activity assignment of compound series. These results suggest that this method might have utility in the rational selection of active classes of compounds (and not just individual active compounds) for followup and validation. ER -